4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylphenol

C24H22F2O2S — CID 162623293

IUPAC4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylphenol
SMILESOc1ccc(S/C(=C\CCc2ccc(OCc3ccccc3)cc2)C(F)F)cc1
InChIInChI=1S/C24H22F2O2S/c25-24(26)23(29-22-15-11-20(27)12-16-22)8-4-7-18-9-13-21(14-10-18)28-17-19-5-2-1-3-6-19/h1-3,5-6,8-16,24,27H,4,7,17H2/b23-8-
InChIKeyRWDLIBPSYPQPCA-NYAPKIOYSA-N
MW412.50 g/mol
LogP6.85
Rot. Bonds9

About 4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylphenol

4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylphenol (PubChem CID 162623293) has the molecular formula C24H22F2O2S and a molecular weight of 412.50 g/mol. Its IUPAC name is 4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylphenol.

Molecular Properties

Compound Name4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylphenol
PubChem CID162623293
Molecular FormulaC24H22F2O2S
Molecular Weight412.50 g/mol
Exact Mass412.13
IUPAC Name4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylphenol
SMILESOc1ccc(S/C(=C\CCc2ccc(OCc3ccccc3)cc2)C(F)F)cc1
InChIInChI=1S/C24H22F2O2S/c25-24(26)23(29-22-15-11-20(27)12-16-22)8-4-7-18-9-13-21(14-10-18)28-17-19-5-2-1-3-6-19/h1-3,5-6,8-16,24,27H,4,7,17H2/b23-8-
InChIKeyRWDLIBPSYPQPCA-NYAPKIOYSA-N
XLogP6.85
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.50
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Phenol, 4-((4-(phenylmethoxy)phenyl)sulfonyl)-
CID 113063
Bps-mpe4
CID 14178379
4-[2-Hydroxy-3-(4-phenylphenoxy)propyl]sulfanylphenol
CID 14848950
DIBENZO(b,f)THIEPIN, 3-(ALLYLOXY)-10-ETHYL-11-PHENYL-
CID 55409
Phenol, p-(7-(allyloxy)-11-ethyldibenzo(b,f)thiepin-10-yl)-
CID 3070117
p-(3-(Allyloxy)-11-ethyl-6H-dibenzo(b,f)thiocin-12-yl)phenol hemihydrate
CID 3070119
3-((10-Ethyl-11-(4-hydroxyphenyl)dibenzo(b,f)thiepin-3-yl)oxy)-1,2-propanediol
CID 3070125
11-[1-(4-Methoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]sulfanylundecan-1-ol
CID 10391961
2-[2-Hydroxy-3-(4-phenylphenoxy)propyl]sulfanylphenol
CID 21570703
1-(4-Methoxyphenyl)sulfanyl-3-(4-phenylphenoxy)propan-2-ol
CID 70682177
1-(4-Benzylphenoxy)-3-(4-fluorophenyl)sulfanylpropan-2-ol
CID 70688541
2-[3-(4-Benzylphenoxy)-2-hydroxypropyl]sulfanylphenol
CID 70692739

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylphenol?
The IUPAC name of 4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylphenol (CID 162623293) is 4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylphenol.
What is the SMILES notation for 4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylphenol?
The canonical SMILES for 4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylphenol is Oc1ccc(S/C(=C\CCc2ccc(OCc3ccccc3)cc2)C(F)F)cc1.
What is the InChIKey of 4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylphenol?
The InChIKey is RWDLIBPSYPQPCA-NYAPKIOYSA-N. The full InChI is InChI=1S/C24H22F2O2S/c25-24(26)23(29-22-15-11-20(27)12-16-22)8-4-7-18-9-13-21(14-10-18)28-17-19-5-2-1-3-6-19/h1-3,5-6,8-16,24,27H,4,7,17H2/b23-8-.
What are the key properties of 4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylphenol?
4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylphenol has a molecular weight of 412.50 g/mol, XLogP of 6.85, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylphenol is sourced from PubChem (CID 162623293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).